5T9W
Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-26 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.864, 84.514, 68.533 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.149 - 2.000 |
| R-factor | 0.1542 |
| Rwork | 0.151 |
| R-free | 0.18410 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.024 |
| Data scaling software | SCALEPACK |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.060 |
| High resolution limit [Å] | 2.000 | 4.580 | 2.000 |
| Rmerge | 0.050 | 0.024 | 0.124 |
| Number of reflections | 12725 | ||
| <I/σ(I)> | 12.7 | ||
| Completeness [%] | 97.2 | 89.6 | 98.3 |
| Redundancy | 4.1 | 4.2 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.05 M monobasic potassium phosphate 20% (w/v) PEG 8000 |
